Coupled Hartree–Fock perturbation theory has been employed to evaluate the nuclear spin–spin coupling constants between geminal hydrogen and directly bonded X, H atoms. Full tensor matrices have been calculated ab initio, adopting SCF wave functions of near Hartree–Fock quality, determining the average trace and the anisotropy. The results are discussed and compared with those reported for similar systems and with corresponding experimental results.
Theoretical determination of the nuclear spin-spin coupling tensors in NH_2-, NH_4+, BH_4- molecular ions / Lazzeretti, Paolo; E., Rossi; F., Taddei; R., Zanasi. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 77:(1982), pp. 2023-2027.
Theoretical determination of the nuclear spin-spin coupling tensors in NH_2-, NH_4+, BH_4- molecular ions.
LAZZERETTI, Paolo;
1982
Abstract
Coupled Hartree–Fock perturbation theory has been employed to evaluate the nuclear spin–spin coupling constants between geminal hydrogen and directly bonded X, H atoms. Full tensor matrices have been calculated ab initio, adopting SCF wave functions of near Hartree–Fock quality, determining the average trace and the anisotropy. The results are discussed and compared with those reported for similar systems and with corresponding experimental results.
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